(2S)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid

• ChemBase编号: 204658
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C24H28N2O7/c1-10(2)20(23(29)30)26-19(28)9-25-18(27)8-17-12(4)16-7-15-11(3)14(6)32-21(15)13(5)22(16)33-24(17)31/h7,10,20H,8-9H2,1-6H3,(H,25,27)(H,26,28)(H,29,30)/t20-/m0/s1
• InChIKey: KZIQZVDQQZILKA-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]butanoic acid

登记号

• PubChem SID: 164260568
• PubChem CID: 1769318

理论计算性质

• 极化性: 46.761757 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.8049903
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5364755
• LogD (pH = 7.4): -1.0262346
• Log P: 2.2338521
• 摩尔折射率: 119.6238 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds